NPs Basic Information

Name
(Z)-4-[(4-hydroxy-3-methyl-2-butenyl)oxy]benzoic acid
Molecular Formula C12H14O4
IUPAC Name*
4-(4-hydroxy-3-methylbut-2-enoxy)benzoicacid
SMILES
CC(=CCOc1ccc(C(=O)O)cc1)CO
InChI
InChI=1S/C12H14O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6-
InChIKey
FEGOYEOTGDLKPE-TWGQIWQCSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 222.24 ALogp: 1.7
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.75

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.926 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.497
30% Bioavailability (F30%): 0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.473 Plasma Protein Binding (PPB): 76.16%
Volume Distribution (VD): 0.346 Fu: 30.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.097 CYP1A2-substrate: 0.056
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.048 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.1

ADMET: Excretion

Clearance (CL): 7.478 Half-life (T1/2): 0.918

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.735
Drug-inuced Liver Injury (DILI): 0.957 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.085 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.347 Carcinogencity: 0.417
Eye Corrosion: 0.005 Eye Irritation: 0.977
Respiratory Toxicity: 0.202
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005826 1.000 D02HXS 0.348
ENC005263 1.000 D0L7FM 0.338
ENC005828 0.532 D0KD1U 0.333
ENC005827 0.532 D0VB0U 0.333
ENC000074 0.493 D0Q8ZX 0.328
ENC000006 0.472 D01UXC 0.315
ENC005261 0.471 D04QLR 0.313
ENC005262 0.403 D02DPU 0.309
ENC001338 0.400 D02AQY 0.302
ENC005220 0.382 D0NF1U 0.300
*Note: the compound similarity was calculated by RDKIT.